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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3013 3 A1 3010  
2 A1 2995 -7 A1 3002  
3 A1 1784 41 A1 1743  
4 A1 1434 -3 A1 1437  
5 A1 1394 -16 A1 1410  
6 A1 1043 7 A1 1036  
7 A1 994 -8 A1 1002  
8 A1 730 7 A1 723  
9 A2 3063 12 A2 3051  
10 A2 1130 -14 A2 1144  
11 A2 927 -10 A2 937  
12 A2 594 -22 A2 616  
13 B1 3076 5 B1 3071  
14 B1 1060 -12 B1 1072  
15 B1 873 -16 B1 889  
16 B1 732 -16 B1 748  
17 B1 278 -82 B1 360  
18 B2 3093 7 B2 3086  
19 B2 2993 -6 B2 2999  
20 B2 1398 45 B2 1353  
21 B2 1106 -68 B2 1174  
22 B2 1026 -99 B2 1125  
23 B2 876 84 B2 792  
24 B2 341 51 B2 290  
The calculated vibrational frequencies were scaled by 0.9627

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.